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November 7, 2011
Where's the Best Place to Apply Modeling to Drug Discovery?
An e-mail correspondent and I were discussing this question, and I thought it would be an interesting one for everyone. He's a computational guy, and he's been wondering where the best use of computation/modeling effort in drug research might be. The obvious place to apply it is in lead generation and SAR development - but is that the best place? Is it the rate-limiting step enough of the time?
Problem is, the things that are often limiting steps are not as amenable to modeling. These are things like toxicology, target selection, and the like, and I'm not sure what they're susceptible to, except that simulation is probably not the answer. Or not yet, anyway. So what's the sweet spot, the place that maximizes importance and feasibility?
Update: an early vote for clinical trial design, which is a strong contender. Can't say that that doesn't get right to the hard part. . .
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